Simmate

Download Simmate

You can install Simmate to host your own server and access advanced features

learn more

Due to limited resources, our website only includes a small number of features compared to the many available in the command-line and python. We highly recommend installing Simmate for local use, rather than just relying on the website.

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

Database Entry ID: mp-740757
Created at: Sept. 4, 2022, 2:40 p.m.
Last updated at: Nov. 28, 2021, 1:34 a.m.
Input Source: Materials Project

Structure:

Number of sites: 66
Number of elements: 5
Element list: ['Mg', 'Cu', 'P', 'H', 'O']
Chemical System: Cu-H-Mg-O-P
Density: 2.7066190165376787
Atomic Density: 0.10983230936658468
Unit Cell Volume: 600.91607269873
Molar Volume: 5.4830320829365835
Full Formula: Mg4 Cu4 P4 H24 O30
Reduced Formula: Mg2Cu2P2(H4O5)3
Formula Anonymous: A2B2C2D12E15
Spacegroup Number: 15
Spacegroup Symbol: C12/c1
Crystal System: monoclinic
Pointgroup: 2/m

Thermodynamics:

Final energy: -392.63254205
Final energy per atom: -5.948977909848485
Energy above hull: None
Is thermodynamically stable?: None
Decomposes to: None
Formation energy None
Formation energy per atom: None

Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.